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PubMed code 28698054

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Trypanothione reductase


(Trypanosoma cruzi)		BDBM10469
PNG
(Bis-THA inhibitor 1c | Bis-THA inhibitor 8 | CHEMB...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H44N4/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)38-31-21-11-7-17-27(31)34)3-5-15-25-37-35-28-18-8-12-22-32(28)39-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,38)(H,37,39)
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UniChem

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Article
PubMed
 400n/an/an/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Competitive inhibition of Trypanosoma cruzi trypanothione reductase using varying levels of trypanothione disulfide as substrate by Lineweaver--burk ...

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50269328
PNG
(CHEMBL3814557)
Show SMILES CC1CCc2c(C1)nc1ccc(cc1c2NCCCCCCNc1c2CCC(C)Cc2nc2ccc(cc12)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C34H40N6O4/c1-21-7-11-25-31(17-21)37-29-13-9-23(39(41)42)19-27(29)33(25)35-15-5-3-4-6-16-36-34-26-12-8-22(2)18-32(26)38-30-14-10-24(40(43)44)20-28(30)34/h9-10,13-14,19-22H,3-8,11-12,15-18H2,1-2H3,(H,35,37)(H,36,38)
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PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM9053
PNG
(6-chloro-N-{6-[(6-chloro-1,2,3,4-tetrahydroacridin...)
Show SMILES Clc1ccc2c(NCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C32H36Cl2N4/c33-21-13-15-25-29(19-21)37-27-11-5-3-9-23(27)31(25)35-17-7-1-2-8-18-36-32-24-10-4-6-12-28(24)38-30-20-22(34)14-16-26(30)32/h13-16,19-20H,1-12,17-18H2,(H,35,37)(H,36,38)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50269330
PNG
(CHEMBL3814548)
Show SMILES CCOC1CCc2nc3cc(Cl)ccc3c(NCCCCCCCCCNc3c4CC(CCc4nc4cc(Cl)ccc34)OCC)c2C1
Show InChI InChI=1S/C39H50Cl2N4O2/c1-3-46-28-14-18-34-32(24-28)38(30-16-12-26(40)22-36(30)44-34)42-20-10-8-6-5-7-9-11-21-43-39-31-17-13-27(41)23-37(31)45-35-19-15-29(47-4-2)25-33(35)39/h12-13,16-17,22-23,28-29H,3-11,14-15,18-21,24-25H2,1-2H3,(H,42,44)(H,43,45)
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PubMed
n/an/a 1.33E+4n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM8964
PNG
(CHEMBL75274 | Homodimeric Tacrine Analog 3c | N-[8...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,37)(H,36,38)
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PubMed
n/an/a 1.69E+4n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50269331
PNG
(CHEMBL3815015)
Show SMILES COc1ccc2nc3CCCCc3c(NCCCCCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)c2c1
Show InChI InChI=1S/C37H48N4O2/c1-42-26-18-20-34-30(24-26)36(28-14-8-10-16-32(28)40-34)38-22-12-6-4-3-5-7-13-23-39-37-29-15-9-11-17-33(29)41-35-21-19-27(43-2)25-31(35)37/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,38,40)(H,39,41)
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n/an/a 1.81E+4n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM10469
PNG
(Bis-THA inhibitor 1c | Bis-THA inhibitor 8 | CHEMB...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H44N4/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)38-31-21-11-7-17-27(31)34)3-5-15-25-37-35-28-18-8-12-22-32(28)39-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,38)(H,37,39)
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PubMed
n/an/a 1.94E+4n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50269329
PNG
(CHEMBL4103108)
Show SMILES CC1CCc2nc3ccccc3c(NCCCCCCCCCNc3c4CC(C)CCc4nc4ccccc34)c2C1
Show InChI InChI=1S/C37H48N4/c1-26-18-20-34-30(24-26)36(28-14-8-10-16-32(28)40-34)38-22-12-6-4-3-5-7-13-23-39-37-29-15-9-11-17-33(29)41-35-21-19-27(2)25-31(35)37/h8-11,14-17,26-27H,3-7,12-13,18-25H2,1-2H3,(H,38,40)(H,39,41)
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PubMed
n/an/a 2.66E+4n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50269327
PNG
(CHEMBL3813885)
Show SMILES CC1(C)CCc2c(C1)nc1cc(Cl)ccc1c2NCCCCCCNc1c2CCC(C)(C)Cc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C36H44Cl2N4/c1-35(2)15-13-27-31(21-35)41-29-19-23(37)9-11-25(29)33(27)39-17-7-5-6-8-18-40-34-26-12-10-24(38)20-30(26)42-32-22-36(3,4)16-14-28(32)34/h9-12,19-20H,5-8,13-18,21-22H2,1-4H3,(H,39,41)(H,40,42)
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PubMed
n/an/a 2.66E+4n/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis

Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
BindingDB Entry DOI: 10.7270/Q2KK9F9K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%